NP-MRD: Showing NP-Card for Funisin I (NP0352024)

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Record Information

Version

2.0

Created at

2025-12-17 00:18:19 UTC

Updated at

2025-12-20 02:36:21 UTC

NP-MRD ID

NP0352024

Natural Product DOI

https://doi.org/10.57994/5097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Funisin I

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01132320032D          

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M  END
> <DATABASE_ID>
NP0352024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC=O.[H][C@@](C)(CC)C(=O)O[C@@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@]([H])(CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(=O)\C=C\C2=CC=CC=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C72H116O26.C2H4O2/c1-9-12-14-15-16-17-20-23-31-37-50(75)93-66-65(98-68-56(81)54(79)53(78)48(40-73)90-68)61(96-70-63(92-51(76)39-38-46-32-27-25-28-33-46)57(82)59(43(6)86-70)94-67(84)41(4)11-3)45(8)88-72(66)95-60-44(7)87-71-64(58(60)83)91-49(74)36-30-24-21-18-19-22-29-35-47(34-26-13-10-2)89-69-62(97-71)55(80)52(77)42(5)85-69;3-1-2-4/h25,27-28,32-33,38-39,41-45,47-48,52-66,68-73,77-83H,9-24,26,29-31,34-37,40H2,1-8H3;1,4H,2H2/b39-38+;/t41-,42-,43+,44+,45+,47+,48+,52+,53+,54-,55+,56+,57-,58-,59-,60+,61+,62-,63-,64-,65-,66-,68-,69+,70+,71+,72+;/m1./s1

> <INCHI_KEY>
ODTJZTFKJIDGQW-CIYNEGSCSA-N

> <FORMULA>
C74H120O28

> <MOLECULAR_WEIGHT>
1457.746

> <EXACT_MASS>
1456.796613224

$$$$

HEADER    PROTEIN                                 13-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JAN-23         0                                  
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HETATM   82  C   UNK     0      11.976  -3.265   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      13.310  -2.495   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      14.644  -3.265   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      15.977  -2.495   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      17.311  -3.265   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       2.641  -0.955   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -1.360  -3.265   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -1.360  -4.805   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -0.027  -5.575   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -0.027  -7.115   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      -1.360  -7.885   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0       1.307  -7.885   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0       1.307  -9.425   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       2.641  -7.115   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0       3.974  -7.885   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0       2.641  -5.575   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       3.974  -4.805   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0       5.308  -5.575   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       1.307  -4.805   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      24.681  -0.667   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      23.141  -0.667   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      22.371   0.667   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      20.831   0.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    2   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   21   22                                             
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
CONECT   23   17                                                            
CONECT   24   15   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   12   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   88                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   73                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   71                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   69                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   41   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   57   58                                             
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   51                                                            
CONECT   58   51   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   70                                                  
CONECT   68   67                                                            
CONECT   69   39   70   71                                                  
CONECT   70   69   67                                                       
CONECT   71   69   35   72                                                  
CONECT   72   71                                                            
CONECT   73   33   74   88                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   87                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85                                                            
CONECT   87   75                                                            
CONECT   88   73   29   89                                                  
CONECT   89   88   90                                                       
CONECT   90   89   91  100                                                  
CONECT   91   90   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95   98  100                                                  
CONECT   98   97   99                                                       
CONECT   99   98                                                            
CONECT  100   97   90                                                       
CONECT  101  102                                                            
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  218    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₄H₁₂₀O₂₈

Average Mass

1457.7460 Da

Monoisotopic Mass

1456.79661 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OCC=O.[H][C@@](C)(CC)C(=O)O[C@@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@]([H])(CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(=O)\C=C\C2=CC=CC=C2)[C@@H]1O

InChI Identifier

InChI=1S/C72H116O26.C2H4O2/c1-9-12-14-15-16-17-20-23-31-37-50(75)93-66-65(98-68-56(81)54(79)53(78)48(40-73)90-68)61(96-70-63(92-51(76)39-38-46-32-27-25-28-33-46)57(82)59(43(6)86-70)94-67(84)41(4)11-3)45(8)88-72(66)95-60-44(7)87-71-64(58(60)83)91-49(74)36-30-24-21-18-19-22-29-35-47(34-26-13-10-2)89-69-62(97-71)55(80)52(77)42(5)85-69;3-1-2-4/h25,27-28,32-33,38-39,41-45,47-48,52-66,68-73,77-83H,9-24,26,29-31,34-37,40H2,1-8H3;1,4H,2H2/b39-38+;/t41-,42-,43+,44+,45+,47+,48+,52+,53+,54-,55+,56+,57-,58-,59-,60+,61+,62-,63-,64-,65-,66-,68-,69+,70+,71+,72+;/m1./s1

InChI Key

ODTJZTFKJIDGQW-CIYNEGSCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C5D5N, experimental)	pflota92@gmail.com	National Autonomous University of Mexico	Pedro Tafoya	2025-12-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C5D5N, experimental)	pflota92@gmail.com	National Autonomous University of Mexico	Pedro Tafoya	2025-12-15	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C6D6, experimental)	pflota92@gmail.com	National Autonomous University of Mexico	Pedro Tafoya	2025-12-15	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C6D6, experimental)	pflota92@gmail.com	National Autonomous University of Mexico	Pedro Tafoya	2025-12-15	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C6D6, experimental)	pflota92@gmail.com	National Autonomous University of Mexico	Pedro Tafoya	2025-12-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C6D6, experimental)	pflota92@gmail.com	National Autonomous University of Mexico	Pedro Tafoya	2025-12-15	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700.0, C₅D₅N, simulated)	pflota92@gmail.com	National Autonomous University of Mexico	Pedro Tafoya	2025-12-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175.0, C₅D₅N, simulated)	pflota92@gmail.com	National Autonomous University of Mexico	Pedro Tafoya	2025-12-15	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Ipomoea funis		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Showing NP-Card for Funisin I (NP0352024)

MOL for NP0352024 (Funisin I)

3D MOL for NP0352024 (Funisin I)

3D SDF for NP0352024 (Funisin I)

3D-SDF for NP0352024 (Funisin I)

PDB for NP0352024 (Funisin I)

3D PDB for NP0352024 (Funisin I)

SMILES for NP0352024 (Funisin I)

INCHI for NP0352024 (Funisin I)

Structure for NP0352024 (Funisin I)

3D Structure for NP0352024 (Funisin I)